6-[(4-methylphenyl)methyl]pyrrolo[3,4-b]pyrazine-5,7-dione

C14H11N3O2 — CID 20867022

IUPAC6-[(4-methylphenyl)methyl]pyrrolo[3,4-b]pyrazine-5,7-dione
SMILESCc1ccc(CN2C(=O)c3nccnc3C2=O)cc1
InChIInChI=1S/C14H11N3O2/c1-9-2-4-10(5-3-9)8-17-13(18)11-12(14(17)19)16-7-6-15-11/h2-7H,8H2,1H3
InChIKeyXQTFHPTXDZKQRH-UHFFFAOYSA-N
MW253.26 g/mol
LogP1.58
Rot. Bonds2

About 6-[(4-methylphenyl)methyl]pyrrolo[3,4-b]pyrazine-5,7-dione

6-[(4-methylphenyl)methyl]pyrrolo[3,4-b]pyrazine-5,7-dione (PubChem CID 20867022) has the molecular formula C14H11N3O2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 6-[(4-methylphenyl)methyl]pyrrolo[3,4-b]pyrazine-5,7-dione.

Molecular Properties

Compound Name6-[(4-methylphenyl)methyl]pyrrolo[3,4-b]pyrazine-5,7-dione
PubChem CID20867022
Molecular FormulaC14H11N3O2
Molecular Weight253.26 g/mol
Exact Mass253.09
IUPAC Name6-[(4-methylphenyl)methyl]pyrrolo[3,4-b]pyrazine-5,7-dione
SMILESCc1ccc(CN2C(=O)c3nccnc3C2=O)cc1
InChIInChI=1S/C14H11N3O2/c1-9-2-4-10(5-3-9)8-17-13(18)11-12(14(17)19)16-7-6-15-11/h2-7H,8H2,1H3
InChIKeyXQTFHPTXDZKQRH-UHFFFAOYSA-N
XLogP1.58
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-methylphenyl)methyl]pyrrolo[3,4-b]pyrazine-5,7-dione?
The IUPAC name of 6-[(4-methylphenyl)methyl]pyrrolo[3,4-b]pyrazine-5,7-dione (CID 20867022) is 6-[(4-methylphenyl)methyl]pyrrolo[3,4-b]pyrazine-5,7-dione.
What is the SMILES notation for 6-[(4-methylphenyl)methyl]pyrrolo[3,4-b]pyrazine-5,7-dione?
The canonical SMILES for 6-[(4-methylphenyl)methyl]pyrrolo[3,4-b]pyrazine-5,7-dione is Cc1ccc(CN2C(=O)c3nccnc3C2=O)cc1.
What is the InChIKey of 6-[(4-methylphenyl)methyl]pyrrolo[3,4-b]pyrazine-5,7-dione?
The InChIKey is XQTFHPTXDZKQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2/c1-9-2-4-10(5-3-9)8-17-13(18)11-12(14(17)19)16-7-6-15-11/h2-7H,8H2,1H3.
What are the key properties of 6-[(4-methylphenyl)methyl]pyrrolo[3,4-b]pyrazine-5,7-dione?
6-[(4-methylphenyl)methyl]pyrrolo[3,4-b]pyrazine-5,7-dione has a molecular weight of 253.26 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methylphenyl)methyl]pyrrolo[3,4-b]pyrazine-5,7-dione is sourced from PubChem (CID 20867022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).